Publication date: 6th November 2020
Exploration of precious-metal-free catalysts for water splitting is of great importance in developing renewable energy conversion and storage technologies. Here, we investigate the link between the oxygen evolution reaction (OER) activities and the electronic properties of pure and first-row transition-metal-doped AlN and GaN monolayers. We find that Ni-doped layers are singularly appealing because they lead to a low overpotential (0.4 V). Early transition-metal dopants bind the intermediate species OH or O too strongly. The late transition-metal dopants Cu and Zn bind intermediate species too weakly which leads to large overpotentials or to no OER activity at all. Ni dopant breaks this trend and stabilizes instead the OOH adsorbant which can be correlated with a switch from a high- to a low-spin state of the dopant atom. This ability to change spin states offers an exciting ingredient for the design of OER catalysts [1].
Q. Liang acknowledges funding from the China Scholarship Council (CSC) (No. 201708450082). X. Zhang and A. Bieberle-Hütter acknowledge the financial support from NWO (FOM program nr. 147 "CO2 neutral fuels") and from M‐ERA.NET (project "MuMo4PEC" with project number M‐ERA.NET 4089). Supercomputing facilities of the Dutch national supercomputers SURFsara/Lisa and Cartesius are acknowledged.
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